N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide

C28H31N3O2S2Si — CID 22242818

IUPACN-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCC(C)(C)[Si](OC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O2S2Si/c1-28(2,3)36(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-22-18-31(19-22)27-30-21(20-35-27)17-29-26(32)25-15-10-16-34-25/h4-16,20,22H,17-19H2,1-3H3,(H,29,32)
InChIKeyCTQNEUISWAAMKT-UHFFFAOYSA-N
MW533.80 g/mol
LogP4.90
Rot. Bonds8

About N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide

N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 22242818) has the molecular formula C28H31N3O2S2Si and a molecular weight of 533.80 g/mol. Its IUPAC name is N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID22242818
Molecular FormulaC28H31N3O2S2Si
Molecular Weight533.80 g/mol
Exact Mass533.16
IUPAC NameN-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCC(C)(C)[Si](OC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O2S2Si/c1-28(2,3)36(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-22-18-31(19-22)27-30-21(20-35-27)17-29-26(32)25-15-10-16-34-25/h4-16,20,22H,17-19H2,1-3H3,(H,29,32)
InChIKeyCTQNEUISWAAMKT-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide (CID 22242818) is N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide is CC(C)(C)[Si](OC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is CTQNEUISWAAMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S2Si/c1-28(2,3)36(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-22-18-31(19-22)27-30-21(20-35-27)17-29-26(32)25-15-10-16-34-25/h4-16,20,22H,17-19H2,1-3H3,(H,29,32).
What are the key properties of N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 533.80 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 22242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).